7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline

C22H17F6N5 — CID 146302106

IUPAC7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4c3ccn4CC(F)(F)F)c1F)NC2(C)C
InChIInChI=1S/C22H17F6N5/c1-10-30-31-20-21(2,3)29-15-8-14(24)17(18(25)19(15)33(10)20)13-6-11(23)7-16-12(13)4-5-32(16)9-22(26,27)28/h4-8,29H,9H2,1-3H3
InChIKeyFRQDOCYSQHHNMB-UHFFFAOYSA-N
MW465.40 g/mol
LogP5.84
Rot. Bonds2

About 7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline

7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 146302106) has the molecular formula C22H17F6N5 and a molecular weight of 465.40 g/mol. Its IUPAC name is 7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID146302106
Molecular FormulaC22H17F6N5
Molecular Weight465.40 g/mol
Exact Mass465.14
IUPAC Name7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4c3ccn4CC(F)(F)F)c1F)NC2(C)C
InChIInChI=1S/C22H17F6N5/c1-10-30-31-20-21(2,3)29-15-8-14(24)17(18(25)19(15)33(10)20)13-6-11(23)7-16-12(13)4-5-32(16)9-22(26,27)28/h4-8,29H,9H2,1-3H3
InChIKeyFRQDOCYSQHHNMB-UHFFFAOYSA-N
XLogP5.84
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline (CID 146302106) is 7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4c3ccn4CC(F)(F)F)c1F)NC2(C)C.
What is the InChIKey of 7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is FRQDOCYSQHHNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N5/c1-10-30-31-20-21(2,3)29-15-8-14(24)17(18(25)19(15)33(10)20)13-6-11(23)7-16-12(13)4-5-32(16)9-22(26,27)28/h4-8,29H,9H2,1-3H3.
What are the key properties of 7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 465.40 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 146302106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).